3-(2,2-dimethyl-1,3-benzodioxol-5-yl)-4-methyl-N,N-diphenylaniline

C28H25NO2 — CID 142500266

IUPAC3-(2,2-dimethyl-1,3-benzodioxol-5-yl)-4-methyl-N,N-diphenylaniline
SMILESCc1ccc(N(c2ccccc2)c2ccccc2)cc1-c1ccc2c(c1)OC(C)(C)O2
InChIInChI=1S/C28H25NO2/c1-20-14-16-24(29(22-10-6-4-7-11-22)23-12-8-5-9-13-23)19-25(20)21-15-17-26-27(18-21)31-28(2,3)30-26/h4-19H,1-3H3
InChIKeyRHSVMBROMGQHQP-UHFFFAOYSA-N
MW407.51 g/mol
LogP7.64
Rot. Bonds4

About 3-(2,2-dimethyl-1,3-benzodioxol-5-yl)-4-methyl-N,N-diphenylaniline

3-(2,2-dimethyl-1,3-benzodioxol-5-yl)-4-methyl-N,N-diphenylaniline (PubChem CID 142500266) has the molecular formula C28H25NO2 and a molecular weight of 407.51 g/mol. Its IUPAC name is 3-(2,2-dimethyl-1,3-benzodioxol-5-yl)-4-methyl-N,N-diphenylaniline.

Molecular Properties

Compound Name3-(2,2-dimethyl-1,3-benzodioxol-5-yl)-4-methyl-N,N-diphenylaniline
PubChem CID142500266
Molecular FormulaC28H25NO2
Molecular Weight407.51 g/mol
Exact Mass407.19
IUPAC Name3-(2,2-dimethyl-1,3-benzodioxol-5-yl)-4-methyl-N,N-diphenylaniline
SMILESCc1ccc(N(c2ccccc2)c2ccccc2)cc1-c1ccc2c(c1)OC(C)(C)O2
InChIInChI=1S/C28H25NO2/c1-20-14-16-24(29(22-10-6-4-7-11-22)23-12-8-5-9-13-23)19-25(20)21-15-17-26-27(18-21)31-28(2,3)30-26/h4-19H,1-3H3
InChIKeyRHSVMBROMGQHQP-UHFFFAOYSA-N
XLogP7.64
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.51
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1,1,2,2,3,3-hexamethylinden-5-yl)-4-methyl-N,N-diphenylaniline
CID 142500857
10-(2,2-dimethyl-1,3-benzodioxol-5-yl)-N,N-diphenylanthracen-9-amine
CID 154593004
N,N-bis(4-bromophenyl)-4-(2,2-dimethyl-1,3-benzodioxol-5-yl)-3,5-dimethylaniline
CID 142500097
N-[4-[4-(2,4-dimethyl-N-[3-[2-methyl-5-(4-methyl-N-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]phenyl]-2,4-dimethyl-N-phenylaniline
CID 146251465
N-[4-[4-[4-(N-(3,4-dimethylphenyl)anilino)phenyl]phenyl]phenyl]-3,4-dimethyl-N-phenylaniline
CID 137434908
N,N-bis(4-tert-butylphenyl)-4-methyl-3-phenylaniline
CID 139326805
N-[4-[2-[2-(2-methylphenyl)phenyl]phenyl]phenyl]-N-phenyltetraphenylen-2-amine
CID 137232562
4-(1,8-dimethyl-4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)-3-methyl-N,N-diphenylaniline
CID 154592716
3-methyl-N,N-bis[3-methyl-4-(2-methylphenyl)phenyl]-4-(2-methylphenyl)aniline;4-methyl-N,N-bis[4-methyl-3-(2-methylphenyl)phenyl]-3-(2-methylphenyl)aniline;3-methyl-N-[4-[4-[3-methyl-N-[3-methyl-4-(2-methylphenyl)phenyl]-4-(2-methylphenyl)anilino]phenyl]phenyl]-N-[3-methyl-4-(2-methylphenyl)phenyl]-4-(2-methylphenyl)aniline
CID 158046153
9,9-dimethyl-N-[4-(4-methyl-3-phenylphenyl)phenyl]-N-[4-(3-phenylphenyl)phenyl]fluoren-3-amine
CID 118487154
1-N,4-N-bis(3,4-dimethylphenyl)-1-N,4-N-bis(4-phenylphenyl)benzene-1,4-diamine
CID 59470459
N-(3-dibenzofuran-4-ylphenyl)-4-methyl-3-(2-methylphenyl)-N-(4-phenylphenyl)aniline
CID 130250362

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethyl-1,3-benzodioxol-5-yl)-4-methyl-N,N-diphenylaniline?
The IUPAC name of 3-(2,2-dimethyl-1,3-benzodioxol-5-yl)-4-methyl-N,N-diphenylaniline (CID 142500266) is 3-(2,2-dimethyl-1,3-benzodioxol-5-yl)-4-methyl-N,N-diphenylaniline.
What is the SMILES notation for 3-(2,2-dimethyl-1,3-benzodioxol-5-yl)-4-methyl-N,N-diphenylaniline?
The canonical SMILES for 3-(2,2-dimethyl-1,3-benzodioxol-5-yl)-4-methyl-N,N-diphenylaniline is Cc1ccc(N(c2ccccc2)c2ccccc2)cc1-c1ccc2c(c1)OC(C)(C)O2.
What is the InChIKey of 3-(2,2-dimethyl-1,3-benzodioxol-5-yl)-4-methyl-N,N-diphenylaniline?
The InChIKey is RHSVMBROMGQHQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25NO2/c1-20-14-16-24(29(22-10-6-4-7-11-22)23-12-8-5-9-13-23)19-25(20)21-15-17-26-27(18-21)31-28(2,3)30-26/h4-19H,1-3H3.
What are the key properties of 3-(2,2-dimethyl-1,3-benzodioxol-5-yl)-4-methyl-N,N-diphenylaniline?
3-(2,2-dimethyl-1,3-benzodioxol-5-yl)-4-methyl-N,N-diphenylaniline has a molecular weight of 407.51 g/mol, XLogP of 7.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethyl-1,3-benzodioxol-5-yl)-4-methyl-N,N-diphenylaniline is sourced from PubChem (CID 142500266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).